2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide

C12H16N2O2S — CID 81180898

IUPAC2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide
SMILESCC(C(=O)NC1CC1)S(=O)c1cccc(N)c1
InChIInChI=1S/C12H16N2O2S/c1-8(12(15)14-10-5-6-10)17(16)11-4-2-3-9(13)7-11/h2-4,7-8,10H,5-6,13H2,1H3,(H,14,15)
InChIKeyDHPBBHUSIQRBKS-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.04
Rot. Bonds4

About 2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide

2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide (PubChem CID 81180898) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide
PubChem CID81180898
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide
SMILESCC(C(=O)NC1CC1)S(=O)c1cccc(N)c1
InChIInChI=1S/C12H16N2O2S/c1-8(12(15)14-10-5-6-10)17(16)11-4-2-3-9(13)7-11/h2-4,7-8,10H,5-6,13H2,1H3,(H,14,15)
InChIKeyDHPBBHUSIQRBKS-UHFFFAOYSA-N
XLogP1.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide?
The IUPAC name of 2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide (CID 81180898) is 2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide?
The canonical SMILES for 2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide is CC(C(=O)NC1CC1)S(=O)c1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide?
The InChIKey is DHPBBHUSIQRBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8(12(15)14-10-5-6-10)17(16)11-4-2-3-9(13)7-11/h2-4,7-8,10H,5-6,13H2,1H3,(H,14,15).
What are the key properties of 2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide?
2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide has a molecular weight of 252.34 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfinyl-N-cyclopropylpropanamide is sourced from PubChem (CID 81180898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).